GENERAL INFO

Title: /1Fe/E_h2o_oh_iii/HS 1Fe_OH-HS-axial
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/194419
Program: Gaussian 09 ES64L-G09RevE.01
Author: Craig, Michael
Formula: C14H27FeN4O2
Calculation type: Geometry optimization Minimum
Method(s): UTPSSh
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 2 6

Full point group
Full point group C1 NOp 1

Polarizable Continuum Model (PCM)
Model: PCM (using non-symmetric T matrix)
Atomic radii SMD-Coulomb.
Solvent Water
Eps= 78.355300
Eps(inf)= 1.777849

JOB |

Energies

Energy Value Units
SCF Done: -1042.48669232 Eh

Spin

S^2

S**2 before annihilation = 8.7570

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3335 4.5657 3.0116 5.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4779 -92.1463 -112.2120 -7.4540 1.1184 -7.3006

JOB |

Energies

Energy Value Units
SCF Done: -1042.48669232 Eh
Zero-point correction 0.421664 Eh
Thermal correction to Energy 0.443519 Eh
Thermal correction to Enthalpy 0.444463 Eh
Thermal correction to Gibbs Free Energy 0.373004 Eh
Sum of electronic and zero-point Energies -1042.065028 Eh
Sum of electronic and thermal Energies -1042.043174 Eh
Sum of electronic and thermal Enthalpies -1042.042229 Eh
Sum of electronic and thermal Free Energies -1042.113689 Eh

Spin

S^2

S**2 before annihilation = 8.7570

IR spectrum

Selected frequency:

Dipole moment (Debye)

Dipole moment

X Y Z Total
-1.3335 4.5657 3.0116 5.6298

Quadrupole moment

XX YY ZZ XY XZ YZ
-71.4779 -92.1463 -112.2120 -7.4539 1.1184 -7.3006

Report data Creative Commons License
This HTML file Creative Commons License